Gaussian 09 GINC-KIMIK2019 CBGUSER 000198492 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2839999999998 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:38SSO1O1NNN2N2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s10;s1s5s7;s2s6s8;s5;s6;;s17;s3s7s17;s4s8s18;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11933.inp" -scrdir="/scratch/" chk=000198492.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 17 18 18 18 11 13 12 14 19 20 9 13 15 10 14 16 13 19 14 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 18 19 35 36 20 37 38 1.8478 1.793 1.8478 1.793 1.259 1.2589 1.4969 1.3491 1.4745 1.4969 1.3491 1.4745 1.3454 1.3992 1.3454 1.3993 1.5218 1.1137 1.1137 1.5218 1.1137 1.1137 1.101 1.1011 1.101 1.1011 1.1032 1.1101 1.1032 1.1032 1.1032 1.1101 1.527 1.4977 1.114 1.1194 1.4977 1.114 1.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 12 9 9 13 10 10 14 13 14 5 5 5 11 11 21 6 6 6 12 12 23 1 1 1 9 9 25 2 2 2 10 10 27 1 1 5 2 2 6 5 5 5 29 29 30 6 6 6 32 32 33 18 18 18 19 19 35 17 17 17 20 20 37 3 3 7 4 4 8 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 14 13 15 15 14 16 16 19 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 7 7 6 8 8 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 7 17 17 8 18 18 91.8905 91.8913 116.5053 119.3718 124.122 116.5059 119.3717 124.1215 112.2959 112.2968 109.4999 108.4928 108.4615 111.4517 111.4596 107.3724 109.5001 108.4926 108.4621 111.4515 111.4593 107.3723 108.7405 108.0136 108.0042 112.2892 112.2857 107.3391 108.7402 108.014 108.0045 112.2891 112.2855 107.3391 113.3637 117.9518 128.6844 113.3624 117.9525 128.685 110.7709 110.4431 110.7441 107.7719 109.2081 107.8041 110.7444 110.7705 110.443 109.2082 107.8043 107.7718 111.8435 110.9995 110.4969 110.2493 109.2791 103.6615 111.8433 110.9999 110.4971 110.2494 109.2792 103.6608 119.2549 123.5415 117.2013 119.2551 123.5436 117.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 11 11 14 14 14 12 12 13 13 13 15 15 15 9 9 15 15 9 9 9 13 13 13 14 14 14 16 16 16 10 10 16 16 10 10 10 14 14 14 19 19 13 13 20 20 14 14 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 19 19 19 35 35 35 36 36 36 18 18 35 35 36 36 17 17 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 13 13 19 19 14 14 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 25 26 5 7 10 27 28 6 8 11 21 22 11 21 22 1 7 1 7 29 30 31 29 30 31 12 23 24 12 23 24 2 8 2 8 32 33 34 32 33 34 1 5 3 17 2 6 4 18 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 20 37 38 20 37 38 20 37 38 3 7 3 7 3 7 4 8 4 8 4 8 -0.0018 -122.1076 122.094 0.0584 179.9922 -0.0032 -122.1088 122.0924 0.0576 179.9924 0.0977 -121.7411 121.9266 179.7709 57.9322 -58.4002 -0.1018 179.973 -179.7578 0.317 -60.4871 -179.8123 60.8394 119.1597 -0.1656 -119.5138 0.0938 -121.7447 121.9229 179.7724 57.9339 -58.3986 -0.099 179.9747 -179.7606 0.3132 60.832 -60.4946 -179.8195 -119.5155 119.1578 -0.167 0.1847 -179.8931 -0.2394 179.2261 0.1857 -179.891 -0.24 179.2283 -0.0481 119.4237 -119.506 119.9966 -120.5316 0.5387 -120.0589 -0.5871 120.4833 -0.0452 119.4268 -119.5031 119.9994 -120.5287 0.5414 -120.0565 -0.5845 120.4855 164.447 -71.9609 42.4685 -71.9612 51.6309 166.0604 42.4688 166.0608 -79.5097 -11.4368 169.1228 -135.4503 45.1092 111.2376 -68.2028 -11.4348 169.1217 -135.4488 45.1077 111.2399 -68.2036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66902 LenC2= 10196 LenP2D= 30903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.52D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00232 0.00609 0.00642 0.00707 0.00773 0.00797 0.01001 0.01058 0.01134 0.01320 0.01897 0.01932 0.02491 0.03141 0.03761 0.03913 0.04048 0.04160 0.04221 0.04361 0.04800 0.04862 0.05013 0.05184 0.05344 0.05416 0.05606 0.05828 0.05933 0.06086 0.07314 0.07391 0.07615 0.07663 0.08395 0.08599 0.09277 0.09352 0.09637 0.09685 0.10938 0.10987 0.11571 0.11633 0.12824 0.13424 0.15713 0.16000 0.16005 0.16020 0.16030 0.16298 0.17894 0.21418 0.21708 0.21946 0.22326 0.22514 0.22742 0.23713 0.23825 0.24266 0.24744 0.24997 0.25008 0.25080 0.25277 0.25802 0.26098 0.26577 0.27597 0.29473 0.29661 0.29860 0.31495 0.31653 0.31702 0.31987 0.32179 0.32199 0.32210 0.32211 0.32222 0.32328 0.32586 0.32646 0.32699 0.33259 0.33313 0.33331 0.33337 0.33396 0.33567 0.33575 0.33584 0.33698 0.35216 0.35887 0.38737 0.45871 0.46757 0.52805 0.56292 0.59356 0.77721 0.80012 0.80659 RFO step: Lambda=-5.09946871D-08. 1 2 0.00113430 0.00000070 0.00000051 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.62178 3.51940 3.62176 3.51938 2.41054 2.41056 2.79403 2.60113 2.77630 2.79402 2.60111 2.77630 2.49516 2.66041 2.49519 2.66041 2.90485 2.09911 2.08871 2.90487 2.09910 2.08872 2.08033 2.07745 2.08033 2.07745 2.09390 2.07918 2.08899 2.08899 2.09390 2.07918 2.89923 2.87345 2.08834 2.09542 2.87346 2.08833 2.09542 1.55429 1.55433 2.04245 2.09066 2.12737 2.04250 2.09063 2.12737 2.10976 2.10976 1.87148 1.91566 1.90745 1.93802 1.94305 1.88812 1.87150 1.91563 1.90745 1.93805 1.94302 1.88811 1.84474 1.88223 1.88789 1.95745 1.95967 1.92709 1.84482 1.88223 1.88789 1.95741 1.95965 1.92707 1.94036 2.21216 2.13060 1.94038 2.21216 2.13058 1.93520 1.88273 1.92465 1.90293 1.89990 1.91833 1.92466 1.93517 1.88274 1.89990 1.91833 1.90293 1.97658 1.95638 1.90846 1.89663 1.88883 1.83014 1.97650 1.95641 1.90845 1.89667 1.88884 1.83017 2.15723 2.14713 1.97827 2.15723 2.14706 1.97833 0.42323 -1.67342 2.52539 -0.17550 2.95427 0.42289 -1.67375 2.52508 -0.17523 2.95397 0.48525 -1.62165 2.59353 -2.87930 1.29698 -0.77103 -0.14872 3.00406 -3.06232 0.09046 -1.01880 -3.10131 1.08678 1.88866 -0.19385 -2.28894 0.48510 -1.62184 2.59336 -2.87937 1.29687 -0.77111 -0.14884 3.00446 -3.06252 0.09078 1.08663 -1.01895 -3.10146 -2.28900 1.88861 -0.19390 0.04775 -3.10685 0.12332 -3.05354 0.04800 -3.10722 0.12352 -3.05336 -0.56495 1.48167 -2.61956 1.52773 -2.70883 -0.52688 -2.65053 -0.60391 1.57804 -0.56462 1.48204 -2.61926 1.52806 -2.70847 -0.52658 -2.65021 -0.60355 1.57834 2.76958 -1.35998 0.66185 -1.35999 0.79364 2.81547 0.66178 2.81542 -1.44595 -0.25571 2.92091 -2.44185 0.73478 1.86315 -1.24341 -0.25656 2.92009 -2.44271 0.73394 1.86224 -1.24430 -0.00005 0.00005 -0.00006 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 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0.00035 0.00006 0.00025 0.00041 0.00012 0.00004 0.00018 -0.00007 0.00001 0.00016 -0.00010 0.00008 0.00023 -0.00002 -0.00159 -0.00161 -0.00154 -0.00162 -0.00164 -0.00156 -0.00154 -0.00156 -0.00149 -0.00025 -0.00038 -0.00031 -0.00044 -0.00038 -0.00051 -0.00035 -0.00033 -0.00041 -0.00039 -0.00048 -0.00045 3.62147 3.51959 3.62144 3.51956 2.41050 2.41052 2.79407 2.60108 2.77629 2.79407 2.60107 2.77629 2.49511 2.66046 2.49513 2.66045 2.90488 2.09909 2.08872 2.90491 2.09908 2.08872 2.08034 2.07746 2.08033 2.07746 2.09388 2.07919 2.08901 2.08901 2.09388 2.07919 2.89928 2.87349 2.08833 2.09543 2.87350 2.08832 2.09543 1.55431 1.55432 2.04254 2.09058 2.12738 2.04256 2.09057 2.12738 2.10979 2.10974 1.87146 1.91560 1.90746 1.93810 1.94299 1.88816 1.87147 1.91559 1.90745 1.93813 1.94298 1.88815 1.84487 1.88235 1.88796 1.95733 1.95961 1.92697 1.84490 1.88236 1.88795 1.95731 1.95960 1.92697 1.94029 2.21214 2.13068 1.94030 2.21212 2.13069 1.93509 1.88274 1.92476 1.90307 1.89988 1.91820 1.92475 1.93509 1.88275 1.89988 1.91819 1.90308 1.97660 1.95645 1.90834 1.89656 1.88885 1.83023 1.97652 1.95649 1.90833 1.89660 1.88885 1.83025 2.15719 2.14718 1.97825 2.15717 2.14713 1.97832 0.42315 -1.67349 2.52535 -0.17558 2.95390 0.42308 -1.67356 2.52529 -0.17560 2.95386 0.48491 -1.62205 2.59311 -2.87961 1.29662 -0.77141 -0.14848 3.00457 -3.06211 0.09094 -1.01746 -3.10009 1.08810 1.89006 -0.19257 -2.28756 0.48473 -1.62227 2.59291 -2.87968 1.29651 -0.77149 -0.14836 3.00470 -3.06210 0.09096 1.08795 -1.01761 -3.10024 -2.28759 1.89003 -0.19260 0.04789 -3.10704 0.12344 -3.05328 0.04782 -3.10712 0.12368 -3.05323 -0.56473 1.48206 -2.61947 1.52792 -2.70849 -0.52683 -2.65028 -0.60350 1.57816 -0.56458 1.48222 -2.61933 1.52807 -2.70831 -0.52668 -2.65012 -0.60332 1.57831 2.76798 -1.36158 0.66031 -1.36161 0.79201 2.81390 0.66024 2.81386 -1.44743 -0.25597 2.92053 -2.44215 0.73434 1.86277 -1.24392 -0.25691 2.91977 -2.44312 0.73356 1.86176 -1.24475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003654 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 15 16 16 16 17 17 17 17 18 18 18 11 13 12 14 19 20 9 13 15 10 14 16 13 19 14 20 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 18 19 35 36 20 37 38 1.9166 1.8624 1.9166 1.8624 1.2756 1.2756 1.4785 1.3765 1.4692 1.4785 1.3764 1.4692 1.3204 1.4078 1.3204 1.4078 1.5372 1.1108 1.1053 1.5372 1.1108 1.1053 1.1009 1.0993 1.1009 1.0993 1.108 1.1003 1.1054 1.1054 1.108 1.1003 1.5342 1.5206 1.1051 1.1089 1.5206 1.1051 1.1089 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 12 9 9 13 10 10 14 13 14 5 5 5 11 11 21 6 6 6 12 12 23 1 1 1 9 9 25 2 2 2 10 10 27 1 1 5 2 2 6 5 5 5 29 29 30 6 6 6 32 32 33 18 18 18 19 19 35 17 17 17 20 20 37 3 3 7 4 4 8 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 14 13 15 15 14 16 16 19 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 5 7 7 6 8 8 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 7 17 17 8 18 18 89.0541 89.0564 117.0237 119.7861 121.8895 117.0266 119.7843 121.8892 120.8803 120.8805 107.228 109.7592 109.2887 111.0402 111.3285 108.1812 107.2292 109.7575 109.2891 111.0423 111.3271 108.1806 105.6957 107.8439 108.1683 112.1535 112.2809 110.4139 105.7004 107.844 108.168 112.1514 112.2798 110.4129 111.1747 126.7474 122.0744 111.1753 126.7476 122.0732 110.8786 107.8725 110.2742 109.0299 108.8565 109.9125 110.2747 110.8773 107.8732 108.8564 109.9123 109.0301 113.2495 112.0922 109.3468 108.6691 108.2223 104.8593 113.2449 112.0942 109.3459 108.6713 108.2223 104.861 123.6 123.0212 113.3462 123.6 123.0175 113.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 11 11 14 14 14 12 12 13 13 13 15 15 15 9 9 15 15 9 9 9 13 13 13 14 14 14 16 16 16 10 10 16 16 10 10 10 14 14 14 19 19 13 13 20 20 14 14 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 19 19 19 35 35 35 36 36 36 18 18 35 35 36 36 17 17 37 37 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 11 11 11 13 13 12 12 12 14 14 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 13 13 19 19 14 14 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 9 25 26 5 7 10 27 28 6 8 11 21 22 11 21 22 1 7 1 7 29 30 31 29 30 31 12 23 24 12 23 24 2 8 2 8 32 33 34 32 33 34 1 5 3 17 2 6 4 18 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 20 37 38 20 37 38 20 37 38 3 7 3 7 3 7 4 8 4 8 4 24.2491 -95.8799 144.6944 -10.0554 169.2673 24.23 -95.8991 144.6765 -10.0401 169.2502 27.803 -92.9136 148.5981 -164.9719 74.3115 -44.1768 -8.5208 172.1197 -175.4578 5.1827 -58.3732 -177.692 62.268 108.2123 -11.1065 -131.1466 27.7943 -92.9246 148.5887 -164.9759 74.3051 -44.1816 -8.528 172.1431 -175.4695 5.2016 62.2591 -58.3815 -177.7003 -131.1501 108.2093 -11.1095 2.7361 -178.0093 7.0657 -174.9548 2.7504 -178.0306 7.0772 -174.9449 -32.3693 84.8936 -150.0899 87.5324 -155.2047 -30.1882 -151.8644 -34.6015 90.415 -32.3501 84.9147 -150.0726 87.5515 -155.1837 -30.171 -151.8456 -34.5808 90.4319 158.685 -77.9209 37.9211 -77.9218 45.4724 161.3143 37.9174 161.3115 -82.8466 -14.6514 167.3558 -139.9075 42.0996 106.7507 -71.2422 -14.6995 167.309 -139.9567 42.0519 106.6984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2839999999998 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13.281209 0.000000 11.670075 1.916553 8.990774 4.607499 11.933670 2.428046 9.613128 3.955234 13.280611 1.537193 13.328665 0.000000 1.862385 9.154685 2.795585 6.444349 1.376457 9.702562 1.320380 7.346051 2.435177 10.972382 2.650254 10.876195 0.000000 9.155144 1.862373 6.444825 2.795617 9.702429 1.376446 7.345897 1.320400 10.972299 2.435202 10.876603 2.650293 8.539789 0.000000 4.107715 10.084533 5.089032 7.432094 1.469155 11.137775 2.858624 8.830807 2.550027 12.268682 3.806893 11.882079 2.487904 9.865334 0.000000 10.085664 4.107713 7.432900 5.089053 11.138198 1.469156 8.830989 2.858610 12.269303 2.550000 11.883245 3.806915 9.865817 2.487893 11.544607 0.000000 4.684813 5.490521 2.460345 2.858873 4.801793 6.135178 2.447602 3.796970 6.102701 7.335765 6.193165 7.187018 3.689282 4.902691 5.050208 6.528703 0.000000 5.490768 4.684822 2.858933 2.460313 6.135364 4.801837 3.797063 2.447661 7.335885 6.102814 7.187360 6.193168 4.902838 3.689342 6.528808 5.050278 1.534205 0.000000 3.170586 6.931265 1.275604 4.280421 3.651221 7.348823 1.407828 4.991073 4.798742 8.623733 4.745109 8.603639 2.373499 6.198289 4.263949 7.538303 1.520566 2.551007 0.000000 6.931389 3.170615 4.280606 1.275611 7.348666 3.651226 4.990926 1.407830 8.623520 4.798836 8.603763 4.745137 6.198200 2.373520 7.537970 4.263948 2.550943 1.520572 3.875355 0.000000 3.215415 11.825614 5.372062 9.066846 2.128477 12.535044 4.133139 10.178252 1.110799 13.763521 2.196100 13.625427 2.979001 11.343809 2.945205 12.708055 6.510134 7.756397 5.211430 8.980298 0.000000 3.722240 12.277484 5.972527 9.574140 2.118353 12.935463 4.443283 10.588442 1.105296 14.198775 2.195571 14.018927 3.297242 11.764323 2.725597 13.088108 6.879722 8.155482 5.661330 9.425525 1.794920 0.000000 11.826868 3.215732 9.068179 5.372481 12.535452 2.128448 10.178688 4.133344 13.764031 1.110796 13.626542 2.196137 11.344457 2.979086 12.707968 2.945099 7.756797 6.510564 8.981061 5.211786 14.047649 14.610247 0.000000 12.278085 3.722225 9.574696 5.972563 12.935124 2.118357 10.588059 4.443233 14.198630 1.105302 14.019402 2.195569 11.764183 3.297230 13.087241 2.725597 8.155074 6.879655 9.425489 5.661281 14.609623 14.967875 1.794914 0.000000 2.485588 11.966350 5.016479 9.355782 2.913876 12.114680 4.356899 9.830347 2.202513 13.492600 1.100864 13.557693 3.147673 11.103799 4.184734 12.006447 6.504042 7.438792 5.121842 8.889165 3.092138 2.431927 13.908720 14.166689 0.000000 2.489113 12.463972 5.234286 9.779675 3.352725 12.663881 4.861791 10.360204 2.202928 14.015595 1.099338 14.123155 3.563690 11.633014 4.681895 12.556961 7.036805 7.959592 5.545081 9.379633 2.412897 2.767815 14.300786 14.766270 1.806846 0.000000 11.966372 2.485580 9.355974 5.016641 12.113787 2.914059 9.829571 4.357069 13.491826 2.202497 13.557518 1.100861 11.103160 3.147919 12.005043 4.184905 7.438263 6.504059 8.888834 5.121937 13.907449 14.166051 3.092092 2.431794 13.710608 14.405178 0.000000 12.464141 2.489101 9.780146 5.234347 12.663151 3.352673 10.359690 4.861755 14.014902 2.202926 14.123087 1.099338 11.632605 3.563622 12.555723 4.681844 7.959338 7.036804 9.379569 5.545080 14.299565 14.765664 2.412862 2.767911 14.405281 14.899298 1.806833 0.000000 4.641217 10.478528 5.646727 7.815320 2.132253 11.686750 3.521467 9.389184 2.842101 12.761322 4.269066 12.329007 3.147755 10.379646 1.108044 12.156316 5.628513 7.126859 4.867358 8.046721 2.814593 3.027923 13.134702 13.632997 4.829661 4.964224 12.511181 12.930458 0.000000 4.377117 9.067120 4.725917 6.462709 2.088337 10.211163 2.366648 7.941406 3.447703 11.302005 4.499465 10.858960 2.545913 8.921476 1.100256 10.693215 4.219389 5.731491 3.703649 6.630825 3.861287 3.741531 11.768358 12.119362 4.834126 5.439918 10.959210 11.526540 1.798151 0.000000 4.745241 10.796490 5.923298 8.217038 2.122720 11.832989 3.699722 9.555722 2.859103 12.969151 4.108525 12.549269 3.269418 10.580491 1.105443 12.229034 5.829324 7.283973 5.095544 8.298619 3.420309 2.596749 13.473174 13.742023 4.248242 5.000236 12.590706 13.250616 1.800424 1.805839 0.000000 10.797424 4.745198 8.217551 5.923269 11.833175 2.122728 9.555612 3.699663 12.969594 2.859016 12.550261 4.108542 10.580705 3.269430 12.228779 1.105444 7.283572 5.829239 8.298657 5.095456 13.473110 13.742731 3.420098 2.596650 12.591935 13.251702 4.248399 5.000219 12.898422 11.368026 12.848022 0.000000 10.480134 4.641262 7.816613 5.646821 11.687596 2.132236 9.389793 3.521512 12.762365 2.842105 12.330635 4.269071 10.380585 3.147709 12.156704 1.108043 7.127118 5.628780 8.047482 4.867473 13.135207 13.634256 2.814484 3.028030 12.513040 12.932185 4.829782 4.964129 12.715506 11.339947 12.899042 1.800423 0.000000 9.068277 4.377115 6.463434 4.725908 10.211733 2.088347 7.941672 2.366628 11.302763 3.447694 10.860210 4.499501 8.922045 2.545922 10.693420 1.100256 5.731393 4.219442 6.631160 3.703627 11.768567 12.120407 3.861251 3.741504 10.960724 11.527826 4.834339 5.439873 11.339770 9.886487 11.368522 1.805837 1.798154 0.000000 5.079654 5.630707 3.248910 3.178453 4.771808 6.404663 2.583471 4.169500 6.163754 7.566372 6.364215 7.279455 3.847861 5.175428 4.811584 6.870013 1.105104 2.202352 2.146895 2.983960 6.690678 6.795832 8.117513 8.320166 6.541708 7.310101 7.372609 8.085675 5.502345 3.878730 5.433712 7.506888 7.597495 6.103013 0.000000 5.192639 5.225361 3.077131 2.467853 5.031345 6.283736 2.790365 4.032564 6.353400 7.340579 6.638130 7.051149 4.048637 4.965057 5.085776 6.862208 1.108850 2.170369 2.143865 2.645487 6.601891 7.149465 7.674642 8.251230 7.082819 7.434822 7.384555 7.702002 5.468759 4.209427 5.955662 7.693362 7.392778 6.184040 1.754793 0.000000 5.631193 5.079618 3.178229 3.249099 6.405377 4.771501 4.169902 2.583292 7.567054 6.163499 7.280231 6.364070 5.175914 3.847744 6.870742 4.811143 2.202370 1.105095 2.984048 2.146923 8.117654 8.321256 6.690618 6.795365 7.373629 8.086295 6.541686 7.309951 7.597858 6.103690 7.507995 5.433149 5.502001 3.878260 2.494397 3.089035 0.000000 5.225655 5.192861 2.468138 3.076784 6.283792 5.032010 4.032592 2.790843 7.340547 6.354117 7.051482 6.638557 4.965171 4.049087 6.862109 5.086636 2.170358 1.108851 2.645587 2.143871 7.673988 8.251472 6.602891 7.150129 7.385170 7.702233 7.083294 7.435165 7.392244 6.183946 7.693574 5.956425 5.469820 4.210277 3.089022 2.657899 1.754807 0.000000 0.9258809 0.0768422 0.0718440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66902 LenC2= 10070 LenP2D= 30370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.56D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1631.95125899934 -1631.79037535374 0.160883645600 -1632.14223387684 -0.351858523098 -1632.14308830245 -0.000854425612 -1632.31149285013 -0.168404547674 -1632.34730418428 -0.035811334151 -1632.34988310895 -0.002578924668 -1632.35065561738 -0.000772508434 -1632.35070881542 -0.000053198042 -1632.35071021822 -0.000001402797 -1632.35102893070 -0.000318712476 -1632.35102960430 -0.000000673605 -1632.35102937588 0.000000228419 -1632.35102965732 -0.000000281442 -1632.35102967530 -0.000000017976 -1632.35102967578 -0.000000000477 -1632.35102967583 -0.000000000056 -1632.35102967585 -0.000000000016 -1632.35102967591 -0.000000000062 -1632.35102968 19 1.627461640391e+03 -7.372060057142e+03 2.348567236964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42025188e-04 -3.80819283e-01 -5.75747415e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019591130 0.013856610 0.046266687 -0.019601823 0.013985691 -0.046217567 -0.049478337 0.005671787 0.023744088 0.049460718 0.005821934 -0.023744953 0.007189867 -0.002660979 -0.010900270 -0.007186299 -0.002711122 0.010890526 0.009179006 -0.003137573 -0.011682896 -0.009165947 -0.003186220 0.011673762 0.015066591 -0.003429428 -0.013521251 -0.015062283 -0.003490730 0.013508520 0.031060230 0.002299186 0.004931652 -0.031064125 0.002275275 -0.004923407 -0.016863986 -0.000716990 -0.000790660 0.016859076 -0.000701136 0.000784077 -0.008668124 -0.000611552 -0.001143373 0.008667775 -0.000601206 0.001140958 -0.004494719 -0.000232464 -0.011665229 0.004501007 -0.000265854 0.011664632 -0.001510140 -0.012096464 -0.038553370 0.001517776 -0.012231779 0.038531450 -0.001919641 -0.003476311 -0.000516636 -0.002034312 0.002618850 -0.002239093 0.001925879 -0.003476324 0.000505429 0.002032235 0.002613948 0.002247558 0.000234793 -0.001274790 -0.000915541 0.000077362 0.000593592 -0.001447159 -0.000232292 -0.001277329 0.000911975 -0.000076413 0.000587872 0.001450012 0.002476622 0.001609608 0.000389824 0.002151153 0.001974299 0.006867172 0.002566454 -0.001058997 0.001066963 -0.002564981 -0.001059187 -0.001069837 -0.002479049 0.001606864 -0.000382901 -0.002153434 0.001995139 -0.006859995 0.002742638 0.004057519 0.003121645 0.001518070 -0.003976438 0.005583860 -0.002746853 0.004064374 -0.003111187 -0.001515624 -0.003959673 -0.005595464 0.049478337 0.013200286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1632.42911591129 -1632.42912978645 -0.000013875157 -1632.42912932003 0.000000466420 -1632.42912994626 -0.000000626233 -1632.42912999859 -0.000000052326 -1632.42913000938 -0.000000010786 -1632.42913000964 -0.000000000267 -1632.42913000963 0.000000000013 -1632.42913000967 -0.000000000040 -1632.42913001 9 1.626357545288e+03 -7.261092172246e+03 2.293826436827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096136 -88.096130 -18.731136 -18.731133 -14.051561 -14.051554 -13.979956 -13.979950 -10.001415 -10.001407 -9.983966 -9.983962 -9.960798 -9.960790 -9.936208 -9.936202 -9.933749 -9.933745 -9.882528 -9.882430 -7.695918 -7.695912 -5.718688 -5.718681 -5.714690 -5.714683 -5.705468 -5.705462 -0.938117 -0.937073 -0.907657 -0.907500 -0.816075 -0.815898 -0.741105 -0.741084 -0.704577 -0.683621 -0.672026 -0.645096 -0.644996 -0.612547 -0.578803 -0.573592 -0.543750 -0.509750 -0.481027 -0.474112 -0.458907 -0.458241 -0.438492 -0.435827 -0.421272 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15.956692 15.956693 15.957415 15.957415 15.955890 15.954984 18.394374 18.394375 17.455942 17.455943 17.461076 17.461076 17.474201 17.474201 2.388159 2.399342 1.966654 1.977945 2.143633 2.146279 1.680101 1.679614 1.562285 1.796924 1.752108 1.737037 1.720251 1.677232 1.731537 1.646969 1.722498 1.650036 1.555528 1.563775 1.084318 1.066163 1.360872 1.402772 1.494681 1.103971 1.241328 1.222270 1.380807 1.332678 1.822439 1.471457 1.545913 1.395372 1.593862 1.161995 1.508578 1.353882 1.290231 1.376016 1.614419 1.417667 1.510655 1.835924 1.910086 1.701705 1.530329 2.050174 2.081670 1.897430 1.889731 1.888970 1.888052 2.246302 2.341701 2.004717 2.010153 2.167646 2.186735 2.263158 2.333002 2.206427 2.175904 1.173061 1.178966 1.270597 1.263010 1.670123 1.605121 1.257842 1.301012 1.243369 1.225342 1.226112 1.151649 1.301869 1.223884 1.110182 1.116244 1.459473 1.353098 1.357457 1.541565 1.232090 1.515823 1.293281 1.512283 1.551054 1.073314 1.278672 1.120143 1.704719 1.634795 1.528727 1.619864 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57.397019 57.404661 57.404597 57.407702 57.407172 57.395140 57.395268 57.381736 57.381984 57.401957 57.377853 80.072043 80.071776 80.071434 80.071993 105.846228 105.845780 495.209779 495.213991 1.626357545288D+03 PT7889.900S Fri Nov 3 14:17:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348686 0.348661 -0.307697 -0.307665 -0.109289 -0.109298 -0.097893 -0.097894 -0.298754 -0.298748 -0.737921 -0.737919 -0.177626 -0.177610 -0.630261 -0.630263 -0.498131 -0.498135 0.250250 0.250236 0.231130 0.230861 0.231130 0.230860 0.267426 0.267906 0.267426 0.267907 0.231402 0.281090 0.230966 0.230963 0.231405 0.281090 0.247590 0.270261 0.247593 0.270265 0.00000 -14.05155 -13.97996 -13.97995 -10.00141 -10.00141 -9.98397 -9.98396 -9.96080 -9.96079 -9.93621 -9.93620 -9.93375 -9.93374 -9.88253 -9.88243 -7.69592 -7.69591 -5.71869 -5.71868 -5.71469 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.26138 0.50960 0.26328 0.50217 0.20529 0.50844 0.24954 0.50034 0.22482 0.50845 0.24953 0.50035 0.22485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.288607 0.288627 -0.254635 -0.254644 -0.113827 -0.113830 -0.100544 -0.100583 -0.293435 -0.293416 -0.701787 -0.701811 -0.080362 -0.080362 -0.630789 -0.630787 -0.508257 -0.508239 0.118109 0.118128 0.240290 0.231039 0.240287 0.231042 0.278866 0.262635 0.278866 0.262643 0.227117 0.292535 0.227594 0.227592 0.227118 0.292541 0.242015 0.274835 0.242022 0.274801 0.00000 2.84077991e-06 -9.40303365e-01 -1.63163452e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.3900 -0.0041 2.3900 -32.5266 -132.1828 -137.6680 0.0831 -13.9055 -0.0016 68.2659 -31.3903 -36.8755 0.0831 -13.9055 -0.0016 0.0004 129.9081 -0.0927 -0.0818 -21.3742 -0.0782 -0.0228 36.0030 0.0008 -0.7649 -11575.4731 -352.4074 -1565.9550 -1.0795 -591.0553 -4.3068 0.1535 -720.4785 0.1890 -2818.6267 -2838.1856 -312.4672 -0.0138 -236.6518 -1.3045 0 -1632.42913 6.466E-9 2.53E-5 50.7539919,-23.3379551,-27.4160369,0.0617915,-10.3383623,-0.0011528 C01 [X(C12H18N4O2S2)] 0.0000028 -0.9403034 -0.0016316 @ 0.000067557 -0.000005924 0.000038700 -0.000070109 0.000011711 -0.000031674 0.000003357 -0.000003512 -0.000025896 -0.000010133 -0.000010259 0.000026923 -0.000008051 -0.000003158 0.000031839 0.000001201 0.000005161 -0.000020403 0.000039849 -0.000009797 0.000020331 -0.000043622 0.000006769 -0.000024879 0.000031388 0.000004258 -0.000023064 -0.000029655 0.000011686 0.000022071 -0.000085179 0.000022950 0.000019302 0.000086390 0.000019170 -0.000023829 -0.000035871 -0.000002411 -0.000099842 0.000055136 -0.000054417 0.000091945 -0.000002451 0.000019903 -0.000000650 0.000002077 0.000022953 0.000002339 0.000001325 -0.000006395 -0.000019787 -0.000002022 -0.000008391 0.000021004 -0.000027160 0.000007460 0.000033724 0.000021568 0.000019753 -0.000036148 -0.000008289 -0.000002510 -0.000004883 0.000000363 -0.000001709 0.000002403 0.000006019 -0.000001607 0.000003193 0.000003248 0.000000190 -0.000002157 0.000011559 -0.000000707 -0.000007447 0.000011001 -0.000006172 -0.000003667 -0.000009750 -0.000002069 0.000006394 -0.000010314 -0.000006354 0.000003134 0.000009368 -0.000004053 0.000004948 -0.000000478 -0.000006022 -0.000002417 -0.000006263 -0.000008102 -0.000010378 0.000006479 -0.000007997 0.000008745 -0.000009561 -0.000004876 -0.000002285 0.000000428 -0.000006523 0.000001184 0.000001336 0.000001427 0.000002335 -0.000002548 0.000004151 0.000005901 -0.000000696 0.000001200 -0.000001644 0.000002504 0.000004219 -0.000005367 296.2839999999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:38SSO1O1NNN2N2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s10;s1s5s7;s2s6s8;s5;s6;;s17;s3s7s17;s4s8s18;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000198492 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2839999999998 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:38SSO1O1NNN2N2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s10;s1s5s7;s2s6s8;s5;s6;;s17;s3s7s17;s4s8s18;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28168.inp" -scrdir="/scratch/" chk=000198492-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000046 0.072008 0.027577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.4790800416 252 576 252 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2839999999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:38SSO1O1NNN2N2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s10;s1s5s7;s2s6s8;s5;s6;;s17;s3s7s17;s4s8s18;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.051250 0.000000 2.761220 7.419830 0.000000 7.419510 2.761316 4.902590 0.000000 2.686083 10.174201 4.169341 7.460426 0.000000 10.174927 2.686075 7.461061 4.169379 10.905735 0.000000 2.855579 7.875401 2.365744 5.170300 2.359710 8.554117 0.000000 7.875931 2.855587 5.170745 2.365751 8.554208 2.359705 6.201732 0.000000 2.762270 11.529815 5.014904 8.798680 1.478540 12.136754 3.669491 9.780439 0.000000 11.530543 2.762357 8.799445 5.015062 12.136624 1.478534 9.780314 3.669539 13.405236 0.000000 1.916561 11.669879 4.607404 8.990373 2.428019 11.934346 3.955205 9.613669 1.537179 13.281209 0.000000 11.670075 1.916554 8.990774 4.607499 11.933670 2.428045 9.613128 3.955234 13.280611 1.537193 13.328665 0.000000 1.862384 9.154684 2.795585 6.444349 1.376457 9.702562 1.320380 7.346051 2.435178 10.972382 2.650253 10.876195 0.000000 9.155144 1.862373 6.444825 2.795618 9.702429 1.376446 7.345898 1.320400 10.972300 2.435202 10.876603 2.650292 8.539789 0.000000 4.107714 10.084533 5.089032 7.432094 1.469155 11.137775 2.858624 8.830807 2.550026 12.268682 3.806892 11.882079 2.487904 9.865335 0.000000 10.085664 4.107713 7.432900 5.089053 11.138197 1.469156 8.830989 2.858611 12.269303 2.550000 11.883245 3.806915 9.865817 2.487893 11.544607 0.000000 4.684813 5.490521 2.460345 2.858873 4.801792 6.135179 2.447602 3.796971 6.102701 7.335766 6.193164 7.187019 3.689281 4.902692 5.050208 6.528703 0.000000 5.490768 4.684821 2.858933 2.460313 6.135364 4.801837 3.797064 2.447661 7.335886 6.102813 7.187360 6.193168 4.902838 3.689342 6.528809 5.050278 1.534206 0.000000 3.170586 6.931265 1.275604 4.280420 3.651221 7.348823 1.407829 4.991073 4.798743 8.623733 4.745110 8.603638 2.373499 6.198289 4.263949 7.538303 1.520565 2.551007 0.000000 6.931390 3.170614 4.280607 1.275611 7.348666 3.651226 4.990927 1.407829 8.623521 4.798836 8.603763 4.745136 6.198200 2.373520 7.537971 4.263948 2.550944 1.520572 3.875356 0.000000 3.215415 11.825614 5.372063 9.066847 2.128477 12.535044 4.133139 10.178253 1.110799 13.763522 2.196099 13.625427 2.979001 11.343810 2.945205 12.708055 6.510134 7.756398 5.211430 8.980299 0.000000 3.722239 12.277484 5.972528 9.574140 2.118353 12.935463 4.443283 10.588443 1.105296 14.198775 2.195571 14.018927 3.297243 11.764323 2.725597 13.088108 6.879722 8.155482 5.661331 9.425526 1.794919 0.000000 11.826868 3.215732 9.068179 5.372481 12.535451 2.128447 10.178688 4.133343 13.764031 1.110795 13.626541 2.196136 11.344456 2.979085 12.707967 2.945099 7.756797 6.510563 8.981060 5.211785 14.047649 14.610246 0.000000 12.278086 3.722225 9.574696 5.972563 12.935125 2.118357 10.588059 4.443234 14.198631 1.105302 14.019403 2.195569 11.764184 3.297230 13.087241 2.725597 8.155075 6.879655 9.425489 5.661281 14.609624 14.967875 1.794914 0.000000 2.485588 11.966350 5.016479 9.355782 2.913876 12.114681 4.356899 9.830347 2.202512 13.492600 1.100865 13.557693 3.147673 11.103800 4.184734 12.006447 6.504042 7.438793 5.121843 8.889166 3.092138 2.431927 13.908720 14.166690 0.000000 2.489113 12.463972 5.234286 9.779675 3.352725 12.663881 4.861791 10.360204 2.202928 14.015595 1.099338 14.123155 3.563690 11.633014 4.681895 12.556960 7.036804 7.959593 5.545081 9.379634 2.412898 2.767816 14.300786 14.766270 1.806846 0.000000 11.966372 2.485580 9.355974 5.016641 12.113787 2.914058 9.829572 4.357069 13.491827 2.202497 13.557518 1.100861 11.103160 3.147918 12.005043 4.184905 7.438264 6.504058 8.888833 5.121936 13.907449 14.166051 3.092091 2.431793 13.710608 14.405178 0.000000 12.464142 2.489102 9.780146 5.234347 12.663151 3.352672 10.359690 4.861755 14.014902 2.202926 14.123087 1.099338 11.632605 3.563622 12.555724 4.681844 7.959339 7.036804 9.379569 5.545080 14.299565 14.765665 2.412861 2.767910 14.405281 14.899298 1.806834 0.000000 4.641217 10.478528 5.646727 7.815319 2.132253 11.686750 3.521466 9.389184 2.842101 12.761322 4.269065 12.329007 3.147755 10.379646 1.108044 12.156316 5.628512 7.126860 4.867358 8.046721 2.814593 3.027923 13.134701 13.632997 4.829660 4.964225 12.511181 12.930459 0.000000 4.377117 9.067120 4.725917 6.462709 2.088337 10.211164 2.366648 7.941406 3.447703 11.302006 4.499465 10.858960 2.545913 8.921477 1.100256 10.693215 4.219388 5.731492 3.703650 6.630826 3.861287 3.741532 11.768357 12.119362 4.834126 5.439918 10.959210 11.526541 1.798151 0.000000 4.745240 10.796489 5.923298 8.217038 2.122720 11.832989 3.699721 9.555722 2.859103 12.969150 4.108525 12.549268 3.269418 10.580491 1.105443 12.229034 5.829324 7.283973 5.095544 8.298618 3.420309 2.596750 13.473173 13.742023 4.248242 5.000236 12.590705 13.250615 1.800424 1.805838 0.000000 10.797425 4.745198 8.217551 5.923269 11.833175 2.122728 9.555613 3.699663 12.969595 2.859016 12.550262 4.108542 10.580706 3.269430 12.228780 1.105445 7.283573 5.829239 8.298657 5.095456 13.473111 13.742732 3.420097 2.596650 12.591936 13.251702 4.248398 5.000218 12.898423 11.368027 12.848022 0.000000 10.480134 4.641262 7.816613 5.646821 11.687596 2.132237 9.389794 3.521512 12.762366 2.842104 12.330636 4.269070 10.380585 3.147709 12.156704 1.108043 7.127119 5.628780 8.047482 4.867473 13.135207 13.634256 2.814484 3.028031 12.513041 12.932185 4.829781 4.964129 12.715506 11.339948 12.899042 1.800423 0.000000 9.068277 4.377115 6.463434 4.725908 10.211733 2.088348 7.941672 2.366628 11.302763 3.447694 10.860210 4.499501 8.922044 2.545922 10.693420 1.100256 5.731393 4.219441 6.631160 3.703626 11.768567 12.120407 3.861251 3.741504 10.960724 11.527825 4.834339 5.439873 11.339770 9.886487 11.368522 1.805838 1.798154 0.000000 5.079654 5.630706 3.248909 3.178453 4.771808 6.404663 2.583471 4.169499 6.163754 7.566372 6.364215 7.279454 3.847861 5.175428 4.811584 6.870013 1.105104 2.202352 2.146895 2.983959 6.690678 6.795832 8.117512 8.320166 6.541708 7.310101 7.372609 8.085675 5.502346 3.878730 5.433712 7.506888 7.597494 6.103013 0.000000 5.192639 5.225360 3.077131 2.467852 5.031345 6.283735 2.790365 4.032564 6.353401 7.340579 6.638130 7.051149 4.048637 4.965057 5.085777 6.862208 1.108850 2.170369 2.143865 2.645487 6.601892 7.149466 7.674641 8.251230 7.082819 7.434822 7.384555 7.702002 5.468759 4.209427 5.955661 7.693362 7.392778 6.184040 1.754792 0.000000 5.631194 5.079617 3.178229 3.249099 6.405377 4.771501 4.169903 2.583292 7.567055 6.163499 7.280231 6.364070 5.175914 3.847744 6.870742 4.811143 2.202371 1.105095 2.984048 2.146923 8.117654 8.321257 6.690617 6.795365 7.373630 8.086295 6.541686 7.309951 7.597859 6.103691 7.507995 5.433150 5.502001 3.878260 2.494396 3.089035 0.000000 5.225655 5.192861 2.468137 3.076784 6.283792 5.032011 4.032592 2.790843 7.340547 6.354117 7.051482 6.638557 4.965170 4.049088 6.862109 5.086636 2.170358 1.108851 2.645586 2.143872 7.673988 8.251472 6.602891 7.150130 7.385170 7.702232 7.083294 7.435165 7.392243 6.183946 7.693573 5.956426 5.469820 4.210277 3.089021 2.657898 1.754807 0.000000 C12H18N4O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2839999999998 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,19,20,13,14,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:38SSO1O1NNN2N2CCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s1s9;s2s10;s1s5s7;s2s6s8;s5;s6;;s17;s3s7s17;s4s8s18;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9258810 0.0768422 0.0718440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66902 LenC2= 10070 LenP2D= 30370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.56D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 232 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1631.99343516160 -1631.08810723096 0.905327930634 -1631.99011175261 -0.902004521642 -1632.38596221764 -0.395850465031 -1632.40906710191 -0.023104884274 -1632.42730184953 -0.018234747618 -1632.42853676170 -0.001234912175 -1632.42893409414 -0.000397332438 -1632.42902879881 -0.000094704664 -1632.42905555932 -0.000026760513 -1632.42916447431 -0.000108914987 -1632.42916453443 -0.000000060124 -1632.42916495411 -0.000000419684 -1632.42916507786 -0.000000123743 -1632.42916519257 -0.000000114710 -1632.42916519383 -0.000000001261 -1632.42916519401 -0.000000000182 -1632.42916519406 -0.000000000050 -1632.42916519405 0.000000000008 -1632.42916519 19 1.626357204371e+03 -7.261091109902e+03 2.293825660296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227831. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.19D+02 9.58D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.60D+02 2.84D+00. 114 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.81D-01 1.15D-01. 114 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.44D-04 2.32D-03. 74 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.96D-08 2.52D-05. 11 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.68D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.71D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 9.11D-15 Solved reduced A of dimension 544 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.879 -3.115 199.233 0.019 0.002 117.189 553.942 -23.396 421.815 0.047 0.005 204.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.400S Fri Nov 3 14:30:13 2017 -88.09615 -88.09615 -18.73114 -18.73114 -14.05157 -14.05156 -13.97997 -13.97997 -10.00142 -10.00141 -9.98397 -9.98397 -9.96080 -9.96079 -9.93621 -9.93621 -9.93375 -9.93374 -9.88253 -9.88243 -7.69593 -7.69592 -5.71870 -5.71870 -5.71470 -5.71470 -5.70548 -5.70547 -0.93812 -0.93708 -0.90766 -0.90750 -0.81608 -0.81590 -0.74111 -0.74109 -0.70458 -0.68362 -0.67203 -0.64510 -0.64500 -0.61255 -0.57881 -0.57360 -0.54375 -0.50975 -0.48103 -0.47411 -0.45891 -0.45824 -0.43849 -0.43583 -0.42127 -0.40924 -0.40172 -0.40095 -0.39376 -0.39334 -0.38047 -0.37476 -0.37329 -0.36682 -0.35498 -0.35253 -0.34978 -0.34795 -0.34553 -0.34124 -0.33156 -0.31156 -0.30898 -0.29540 -0.29486 -0.28290 -0.27064 -0.22645 -0.22259 -0.20800 -0.20732 -0.20174 -0.20155 -0.19054 -0.18451 -0.06128 -0.06011 -0.01110 -0.01044 0.02024 0.02249 0.03059 0.03345 0.07080 0.07126 0.08672 0.08740 0.09543 0.09681 0.10481 0.10631 0.12444 0.13047 0.13095 0.14115 0.14160 0.14329 0.16208 0.16354 0.17072 0.17136 0.18007 0.18444 0.18816 0.19000 0.19378 0.20361 0.20781 0.20819 0.20915 0.21429 0.21804 0.22627 0.23713 0.24843 0.24887 0.26117 0.26650 0.26839 0.27740 0.28318 0.28759 0.28953 0.29692 0.29729 0.29983 0.30590 0.31104 0.31700 0.32241 0.32813 0.33355 0.34259 0.36029 0.37426 0.38622 0.39319 0.39354 0.40051 0.40709 0.41331 0.41362 0.42948 0.44482 0.45983 0.46033 0.48107 0.48534 0.49357 0.49641 0.49766 0.50121 0.55037 0.55165 0.57210 0.57954 0.58369 0.59957 0.60675 0.62086 0.64521 0.65543 0.67837 0.68320 0.68788 0.69732 0.71141 0.72748 0.74581 0.77139 0.77446 0.79231 0.79345 0.80872 0.81867 0.83676 0.86447 0.87365 0.87701 0.88128 0.89051 0.89572 0.91747 0.92165 0.92223 0.94067 0.96489 0.97397 0.99446 1.00575 1.02056 1.03209 1.04429 1.06172 1.07718 1.08213 1.08740 1.10285 1.12702 1.12998 1.14328 1.16066 1.16802 1.17148 1.17802 1.24432 1.25590 1.28819 1.31822 1.37863 1.39766 1.44108 1.45512 1.48563 1.67937 1.68757 5.12360 5.12389 5.15107 5.15151 5.25105 5.25268 7.40879 7.41211 22.40721 22.42741 22.46014 22.47066 22.50004 22.50109 22.54982 22.54999 22.60491 22.60504 22.63475 22.69829 31.48465 31.48530 31.55854 31.56466 41.55744 41.55938 191.65646 191.66027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.288545 0.288564 -0.254601 -0.254610 -0.113982 -0.113987 -0.100539 -0.100582 -0.293260 -0.293241 -0.701818 -0.701842 -0.080306 -0.080299 -0.630625 -0.630621 -0.508278 -0.508263 0.118063 0.118084 0.240262 0.231033 0.240259 0.231036 0.278871 0.262637 0.278871 0.262645 0.227070 0.292519 0.227560 0.227557 0.227071 0.292525 0.242023 0.274829 0.242031 0.274796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O N N N N C C C C C C C C C C C C 0.288545 0.288564 -0.254601 -0.254610 -0.113982 -0.113987 -0.100539 -0.100582 0.178035 0.178054 -0.160310 -0.160325 -0.080306 -0.080299 0.116524 0.116533 0.008574 0.008564 0.118063 0.118084 0.00000 6.43442516e-04 7.21824672e-04 9.39895558e-01 3.49878569e+02 -3.11546664e+00 1.99233414e+02 1.88303158e-02 1.94295936e-03 1.17188554e+02 -3.1831 -0.0012 0.0012 0.0015 4.0247 9.0621 12.8006 18.5066 26.4657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7925 18.4471 26.4052 53.8013 62.9505 84.6442 96.5679 113.8863 118.6104 132.2925 132.4974 139.8694 148.1372 149.5450 174.9775 180.1712 183.6776 249.4654 251.5776 270.5809 285.9636 305.7776 378.5661 393.8711 413.5832 470.4042 482.4207 498.6990 505.2954 547.8210 559.0199 613.9187 615.7358 624.7940 628.9582 652.0531 664.6067 686.3132 720.6802 797.9648 820.9271 837.5665 899.4100 910.1252 928.8730 941.5483 999.8948 1001.0043 1004.5790 1005.5180 1013.4895 1060.0910 1069.6610 1090.5193 1112.8967 1113.0214 1136.7246 1147.8141 1154.0874 1171.3274 1176.1016 1193.6879 1205.7590 1232.3585 1236.0373 1236.0944 1273.6933 1278.0141 1294.6224 1312.8885 1333.6026 1367.0118 1391.1193 1397.8006 1413.2818 1414.3952 1437.3674 1442.7795 1452.1417 1452.2013 1470.5538 1470.8245 1477.3811 1478.9272 1485.2331 1485.9405 1528.0707 1536.2140 1581.7431 1589.9851 2955.5077 2955.5752 2968.4320 2968.5954 2990.4605 2995.7457 3036.8390 3036.8690 3041.4350 3049.7670 3049.7956 3053.7428 3053.7924 3061.9778 3119.7495 3119.7516 3134.3184 3134.3259 5.0106 5.0043 5.2141 5.9142 5.3194 2.4752 5.9894 2.5345 2.1915 2.2206 2.1807 4.1597 1.6554 1.8198 6.5298 2.5205 2.6322 3.4789 3.6072 3.5836 6.3770 4.8847 7.6113 5.0678 4.1658 7.7027 5.4638 4.4672 4.3932 2.3662 3.8028 6.6988 5.4514 6.8306 4.9761 7.0159 4.8839 5.5297 3.8422 1.8718 1.9236 1.8401 2.8966 2.6455 4.3639 4.5453 1.7038 1.4946 2.0167 2.3740 2.2834 2.8161 2.0166 2.2617 1.2349 1.2359 1.2954 1.6098 1.4611 1.4957 1.4855 1.4832 1.9179 1.3393 2.3593 2.1016 1.6395 1.5966 1.4766 1.6224 1.9375 2.1033 2.7664 2.5386 1.2016 1.2286 1.1269 1.1281 1.0988 1.0990 1.0844 1.0833 1.1523 1.1297 1.0871 1.1049 6.7135 6.1606 5.1670 5.8142 1.0647 1.0646 1.0383 1.0384 1.0646 1.0633 1.0885 1.0884 1.0938 1.0996 1.0996 1.0669 1.0669 1.0965 1.0983 1.0983 1.1084 1.1084 0.0005 0.0010 0.0021 0.0101 0.0124 0.0104 0.0329 0.0194 0.0182 0.0229 0.0226 0.0479 0.0214 0.0240 0.1178 0.0482 0.0523 0.1276 0.1345 0.1546 0.3072 0.2691 0.6427 0.4632 0.4198 1.0042 0.7492 0.6546 0.6609 0.4184 0.7002 1.4875 1.2177 1.5710 1.1598 1.7575 1.2710 1.5346 1.1758 0.7022 0.7638 0.7606 1.3805 1.2911 2.2184 2.3741 1.0036 0.8823 1.1991 1.4142 1.3819 1.8646 1.3595 1.5847 0.9011 0.9020 0.9862 1.2496 1.1466 1.2091 1.2106 1.2452 1.6428 1.1984 2.1237 1.8920 1.5671 1.5365 1.4581 1.6476 2.0302 2.3157 3.1542 2.9224 1.4141 1.4482 1.3717 1.3836 1.3652 1.3655 1.3817 1.3808 1.4818 1.4558 1.4129 1.4373 9.2360 8.5660 7.6166 8.6602 5.4795 5.4793 5.3903 5.3914 5.6094 5.6222 5.9145 5.9143 5.9615 6.0256 6.0258 5.8620 5.8622 6.0573 6.2983 6.2983 6.4154 6.4155 6.5302 0.1740 3.9692 0.2442 3.7594 0.5691 4.0459 3.2765 0.3107 0.3936 3.4987 2.4380 0.9345 3.3382 25.0701 1.1534 2.6275 4.3343 4.9978 12.3190 0.4427 0.4095 64.3555 0.8273 18.8095 0.0224 21.5421 0.2762 14.4037 0.4123 26.8659 8.5233 3.2141 3.9719 11.5517 57.6369 0.0159 1.8558 0.0578 15.5650 36.0230 0.8869 2.4197 11.9358 173.5404 0.0083 0.3810 12.4510 1.1243 18.9987 13.6603 0.9362 205.3080 0.3698 0.1602 3.4654 0.2552 102.4048 0.5504 104.0496 0.0531 204.0643 0.8489 208.9942 4.2549 180.1891 4.4930 7.5724 151.3855 0.1256 191.4048 0.1555 509.7345 0.8207 229.2595 2.6320 3.1383 95.0858 29.7860 3.4489 16.2288 4.4487 135.8977 27.4503 39.9721 8.2857 287.2555 26.2349 1349.7352 0.1847 78.4745 31.9511 202.1038 1.2794 0.1611 72.3615 11.8090 11.3025 3.7944 3.5759 62.6055 61.5747 27.1106 14.7327 1.0991 0.7679 4.1149 20.2173 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.08 0.00 -0.03 -0.08 -0.02 0.05 -0.17 0.02 -0.05 -0.17 0.01 -0.02 0.12 -0.01 0.02 0.12 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.15 0.00 0.01 0.15 0.02 -0.02 0.03 -0.02 0.02 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.01 -0.04 0.23 -0.01 0.04 0.23 0.01 0.01 -0.10 -0.01 -0.01 -0.10 0.00 0.02 -0.10 0.00 -0.02 -0.10 -0.05 0.07 0.18 0.03 -0.06 0.21 0.05 -0.07 0.18 -0.03 0.06 0.21 0.07 -0.10 0.02 -0.01 0.02 0.02 -0.07 0.10 0.02 0.01 -0.02 0.02 -0.04 0.03 0.29 0.02 -0.04 0.19 0.06 -0.11 0.28 -0.06 0.11 0.28 0.04 -0.03 0.29 -0.02 0.04 0.19 0.02 0.01 -0.10 0.02 0.00 -0.11 -0.02 -0.01 -0.10 -0.02 0.00 -0.11 -0.01 -0.03 0.13 0.01 0.03 0.13 -0.03 -0.03 -0.04 0.03 0.03 -0.04 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.11 0.00 -0.01 -0.11 0.00 -0.01 0.10 0.00 0.01 0.10 0.01 0.00 0.20 -0.01 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.03 -0.12 -0.02 -0.03 -0.12 0.00 0.00 -0.19 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